Compound Detail
CHEMBL122890
AJOENE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL122890 |
| Name | AJOENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXELFRRANAOWSF-FNORWQNLSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
234.4
MW (Da)
3.00
ALogP
3
HBA
0
HBD
23.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Fibroblast CHEMBL613838 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| HTH-type quorum-sensing regulator RhlR CHEMBL3112386 | IC50 | 4.3 | 4.3 | 50000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of COX2 | 16038536 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of quorum sensing LasI synthase in Pseudomonas aeruginosa PAO1 harbor... | 27977197 |
| Transcriptional activator protein LasR | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of LasR in Pseudomonas aeruginosa reporter strain harboring gfp-lasB | 29999316 |
| Fibroblast | IC50 | = | 17600.0 | nM | 4.75 | Anticancer activity against cobalt radiation CT-1 transformed fibroblasts | 18774712 |
| NON-PROTEIN TARGET | IC50 | = | 39000.0 | nM | 4.41 | Antiproliferative activity against human WHCO1 cells after 48 hrs by MTT assay | 22381354 |
| HTH-type quorum-sensing regulator RhlR | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of quorum sensing regulator protein RhlR in Pseudomonas aeruginosa PA... | 27977197 |
| HTH-type quorum-sensing regulator RhlR | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of RhlR in Pseudomonas aeruginosa reporter strain harboring gfp-rhlA | 29999316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986706 | 10.1021/jm980471k | Glutathione reductase, mitochondrial | 11 |
| 9986706 | 10.1021/jm980471k | Trypanothione reductase | 7 |
| 22381354 | 10.1016/j.ejmech.2012.01.058 | NON-PROTEIN TARGET | 2 |
| - | 10.1016/S0960-894X(00)80588-0 | ADMET | 1 |
| 18774712 | 10.1016/j.bmcl.2008.08.056 | Fibroblast | 1 |
| 16038536 | 10.1021/np049655u | Prostaglandin G/H synthase 2 | 1 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Unchecked | 1 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | HTH-type quorum-sensing regulator RhlR | 1 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Pseudomonas aeruginosa | 1 |
| 29999316 | 10.1021/acs.jmedchem.8b00540 | HTH-type quorum-sensing regulator RhlR | 1 |
| 29999316 | 10.1021/acs.jmedchem.8b00540 | Transcriptional activator protein LasR | 1 |
Data from ChEMBL 36 via Core Engine